(1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione

C10Cl8O2 — CID 98513031

IUPAC(1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione
SMILESO=C1[C@@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C(=O)[C@]5(Cl)[C@@](Cl)([C@]14Cl)[C@@]2(Cl)[C@]53Cl
InChIInChI=1S/C10Cl8O2/c11-3-1(19)5(13)8(16)4(3,12)2(20)6(14)7(3,15)9(5,17)10(6,8)18/t3-,4-,5-,6+,7-,8-,9-,10+/m0/s1
InChIKeyOPKVZCAUZQWGAJ-LKPFLGLPSA-N
MW435.73 g/mol
LogP3.01
Rot. Bonds

About (1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione

(1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione (PubChem CID 98513031) has the molecular formula C10Cl8O2 and a molecular weight of 435.73 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione
PubChem CID98513031
Molecular FormulaC10Cl8O2
Molecular Weight435.73 g/mol
Exact Mass431.74
IUPAC Name(1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione
SMILESO=C1[C@@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C(=O)[C@]5(Cl)[C@@](Cl)([C@]14Cl)[C@@]2(Cl)[C@]53Cl
InChIInChI=1S/C10Cl8O2/c11-3-1(19)5(13)8(16)4(3,12)2(20)6(14)7(3,15)9(5,17)10(6,8)18/t3-,4-,5-,6+,7-,8-,9-,10+/m0/s1
InChIKeyOPKVZCAUZQWGAJ-LKPFLGLPSA-N
XLogP3.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.73
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione?
The IUPAC name of (1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione (CID 98513031) is (1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione.
What is the SMILES notation for (1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione?
The canonical SMILES for (1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione is O=C1[C@@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C(=O)[C@]5(Cl)[C@@](Cl)([C@]14Cl)[C@@]2(Cl)[C@]53Cl.
What is the InChIKey of (1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione?
The InChIKey is OPKVZCAUZQWGAJ-LKPFLGLPSA-N. The full InChI is InChI=1S/C10Cl8O2/c11-3-1(19)5(13)8(16)4(3,12)2(20)6(14)7(3,15)9(5,17)10(6,8)18/t3-,4-,5-,6+,7-,8-,9-,10+/m0/s1.
What are the key properties of (1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione?
(1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione has a molecular weight of 435.73 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R,7S,8S,9S)-1,2,3,4,5,7,8,9-octachloropentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione is sourced from PubChem (CID 98513031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).